tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate

C14H26N2O7 — CID 102241960

IUPACtert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)[C@@H]1OC(C)(C)O[C@@H]1COC(N)=O
InChIInChI=1S/C14H26N2O7/c1-13(2,3)23-12(19)16-8(6-17)10-9(7-20-11(15)18)21-14(4,5)22-10/h8-10,17H,6-7H2,1-5H3,(H2,15,18)(H,16,19)/t8-,9-,10+/m1/s1
InChIKeyALFRVFKSUYUWIH-BBBLOLIVSA-N
MW334.37 g/mol
LogP0.49
Rot. Bonds5

About tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate

tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate (PubChem CID 102241960) has the molecular formula C14H26N2O7 and a molecular weight of 334.37 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
PubChem CID102241960
Molecular FormulaC14H26N2O7
Molecular Weight334.37 g/mol
Exact Mass334.17
IUPAC Nametert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)[C@@H]1OC(C)(C)O[C@@H]1COC(N)=O
InChIInChI=1S/C14H26N2O7/c1-13(2,3)23-12(19)16-8(6-17)10-9(7-20-11(15)18)21-14(4,5)22-10/h8-10,17H,6-7H2,1-5H3,(H2,15,18)(H,16,19)/t8-,9-,10+/m1/s1
InChIKeyALFRVFKSUYUWIH-BBBLOLIVSA-N
XLogP0.49
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate (CID 102241960) is tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)[C@@H]1OC(C)(C)O[C@@H]1COC(N)=O.
What is the InChIKey of tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The InChIKey is ALFRVFKSUYUWIH-BBBLOLIVSA-N. The full InChI is InChI=1S/C14H26N2O7/c1-13(2,3)23-12(19)16-8(6-17)10-9(7-20-11(15)18)21-14(4,5)22-10/h8-10,17H,6-7H2,1-5H3,(H2,15,18)(H,16,19)/t8-,9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate has a molecular weight of 334.37 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(4S,5R)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 102241960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).